smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(C)CC(=O)C(=CN2C(=O)CNC2=S)C(=O)C1 | 0 |
O=C1Oc2ccccc2C(=O)C1=CNC(=S)Nc1ccccc1 | 0 |
CC1=CC(=O)C(=CNC(N)=S)C(=O)O1 | 0 |
C=CCN(CC=C)Cn1c(=S)sc2ccccc21 | 0 |
Cn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O | 0 |
CC1=CC(=O)C(=CNC(=O)NN)C(=O)O1 | 0 |
COc1ccc(C=C2SC(NNc3nc(-c4ccccc4)cs3)=NC2=O)cc1OC | 0 |
COc1ccccc1C=C1NC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | 0 |
CC1=CC(=O)C(=Cn2c(=S)[nH]c3cc(C)ccc32)C(=O)O1 | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2ccc(Br)cc2)cs1 | 0 |
COc1cc(C=C2SC(NNc3nc(-c4ccc(Br)cc4)cs3)=NC2=O)cc(OC)c1OC | 0 |
CC1=CC(=O)C(=CNC(=S)NCc2ccccc2)C(=O)O1 | 0 |
CC1=CC(=O)C(=CNC(=S)c2ccncc2)C(=O)O1 | 0 |
CCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
CCCCCCCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
COc1ccccc1C=C1SC(=S)NC1=O | 0 |
CC(C)OP(=O)(OC(C)C)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
CC(C)OP(=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
O=P(O)(O)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
CCN(CC)P(=O)(c1ccc2c(c1)OCCOCCOCCOCCO2)N(CC)CC | 0 |
NS(=O)(=O)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCOCCOCCOCCO3)c1 | 0 |
CCCCCCCCCCCCCCCCNc1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
CCCCCCCCCCCCOCCCCCCCCCC=Cc1ccc2c(c1)OCCOCCOCCOCCO2 | 0 |
CC(C)OP(=O)(CCCCCCCCCC=Cc1ccc2c(c1)OCCOCCOCCOCCO2)OC(C)C | 0 |
COc1ccc2c(c1)OCC1c3ccc(OCc4ccccc4)cc3OC21 | 1 |
COc1ccc2c(c1)OCC1c3cc(OC)c(OCc4ccccc4)cc3OC21 | 1 |
C=C1CC(C#N)(C#N)C2C1CC1CCCC12.C=C1CC(C#N)(C#N)C2CC3CCCC3C12 | 0 |
Oc1ccccc1C1[N+]2=Cc3ccccc3[OH+][Zr]23456([OH+]c2ccccc2C=[N+]13)[OH+]c1ccccc1C=[N+]4C(c1ccccc1O)[N+]5=Cc1ccccc1[OH+]6 | 0 |
CC1(C)OCC(COCOP2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)O1 | 0 |
O=CC(=C(Br)I)c1ccccc1 | 0 |
CC(=O)C(=C(Br)I)c1ccccc1 | 0 |
O=C1CCCCC1=C(Br)I | 0 |
COC(=O)C1(Cc2ccc3ccccc3c2)CCCCCCN1C(=O)c1ccccc1 | 0 |
O=c1sc(Nc2ccc3ccccc3c2Cl)nc2ccccc12 | 0 |
NC(Cc1ccc2nc3c4ccccc4c(=O)cc-3oc2c1)C(=O)O | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C1C(=O)CC(C)(C)CC1=O | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | 0 |
CCOC(=O)c1sc(NNC2=NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)S2)nc1C | 0 |
Cc1cccc(C)c1NC(=S)NC=C1C(=O)c2ccccc2C1=O | 0 |
CC(=O)C1C(=O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O.[NaH] | 0 |
Cc1ccccc1NC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)S2.[BrH2+] | 0 |
CC(=O)NNC(=S)NC=C1C(=O)C=C(C)OC1=O | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)NC(=Cc2cccc(O)c2)C1=O | 0 |
O=C1Oc2ccccc2C(=O)C1=CNC(=S)NCc1ccccc1 | 0 |
Br.CC1(C)CC(=O)C(=CNc2nc(-c3ccc(Br)cc3)cs2)C(=O)C1 | 0 |
CC1=CC(=O)C(=CN2C(=O)C(=Cc3cccnc3)NC2=S)C(=O)O1 | 0 |
CC1=CC(=O)C(=CNC(=S)NCCc2ccccc2)C(=O)O1 | 0 |
CC1=CC(=O)C(=Cn2c(=S)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)O1 | 1 |
Br.CC1(C)CC(=O)C(=CNc2nc(-c3ccccc3)cs2)C(=O)C1 | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)Nc3ccccc3C2=O)cc1 | 0 |
CC1=CC(=O)C(=CN2C(=O)CNC2=S)C(=O)O1 | 0 |
O=C1Oc2ccccc2C(=O)C1=CNC(=S)c1ccncc1 | 0 |
CCOC(=O)Cc1csc2[n+]1C(=O)C(=Cc1cccc(OC)c1O)S2.[Cl-] | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2ccccc2)cs1 | 0 |
CC1=CC(=O)C(=CNC(=S)C(N)=S)C(=O)O1 | 0 |
O=C1Nc2ccccc2C1=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | 0 |
Cc1sc(NC=C2C(=O)CC(C)(C)CC2=O)nc1-c1ccccc1 | 0 |
N#CCc1nc(O)c2ccccc2n1 | 1 |
CCCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | 0 |
Oc1ccc(-c2csc(NNC3=NCC(=Cc4ccc5c(c4)OCO5)S3)n2)cc1O | 0 |
O=[N+]([O-])c1cccc(-c2csc(NNC3=NCC(=Cc4ccc5c(c4)OCO5)S3)n2)c1 | 0 |
O=C1Nc2ccccc2C(=O)C1=CNC(=S)NC1CCCCC1 | 0 |
CCCNC(=S)NC=C1C(=O)Nc2ccccc2C1=O | 0 |
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Sc2scc(-c3cccc([N+](=O)[O-])c3)[n+]21.[ClH2+] | 0 |
CC1=CC(=O)C(=CNC(=S)Nc2ccccc2)C(=O)O1 | 0 |
CC1=CC(=O)C(=CN2CCNC2=S)C(=O)O1 | 0 |
CC1=CC(=O)C(=CNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)O1 | 0 |
COc1cc(C=C2NC(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)ccc1O | 0 |
CCCn1c(=O)c2ccccc2[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc12.[Br-] | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)Oc3ccccc3C2=O)cc1 | 0 |
COc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1OC | 0 |
CC(=S)NC=C1C(=O)C=C(C)OC1=O | 0 |
CCOC(=O)Cc1csc(NN=C2C(=O)Nc3ccccc32)n1 | 0 |
CC1(C)CC(=O)C(=CNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1.[Cl-] | 0 |
CC1=CC(=O)C(=Cn2c(=S)[nH]c3ccccc32)C(=O)O1 | 0 |
C=CCOCn1ccc(=O)[nH]c1=O | 0 |
C=CCOCn1cc(F)c(=O)[nH]c1=O | 0 |
C=CCOCn1cc(C)c(=O)[nH]c1=O | 0 |
C=CCOCn1ccc(NC(=O)c2ccccc2)nc1=O | 0 |
C=CCOCn1ccc(=N)[nH]c1=O | 0 |
C=CCOCn1cnc2c(N)ncnc21 | 0 |
C=CCOCn1cnc2c(O)nc(N)nc21 | 0 |
C#CCOCn1ccc(=O)[nH]c1=O | 0 |
C#CCOCn1cc(C)c(=O)[nH]c1=O | 0 |
C=CCOC(=O)Cn1ccc(=O)[nH]c1=O | 0 |
C=CCOC(=O)Cn1cc(C)c(=O)[nH]c1=O | 0 |
C=CCOC(=O)Cn1cnc2c(N)ncnc21 | 0 |
CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O.c1ccncc1 | 0 |
Cc1nc(Nc2ccccc2Cl)sc1C(=O)CC(=O)C(N)=O | 0 |
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2c(C)cccc2C)nc1C | 0 |
CC1=C(C(=O)NCCc2ccccc2)CC(C(=O)NCCc2ccccc2)=C(C)N1 | 0 |
O=C1C=C(Nc2cccnc2)c2ccccc2C1=NO | 1 |
Cc1nc(C)c(C(=O)NNC(=O)C[n+]2ccccc2)cc1C(=O)NNC(=O)C[n+]1ccccc1.[Cl-] | 0 |
CC1=C(C(=O)NCCCN(CCO)CCO)CC(C(=O)NCCCN(CCO)CCO)=C(C)N1 | 0 |
CC1=C(C(=O)NC(C)(C)C)CC(C(=O)NC(C)(C)C)C(C)N1 | 0 |
CC1=C(C(=O)N(C(C)C)C(C)C)CC(C(=O)N(C(C)C)C(C)C)=C(C)N1 | 0 |
Cc1nc(C)c(C(=O)NNC(=O)Cc2ccccc2)cc1C(=O)NNC(=O)Cc1ccccc1 | 0 |
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